3-[[2-(4-bromophenyl)ethylamino]methyl]-2-thiophen-3-ylquinolin-6-ol

C22H19BrN2OS — CID 52946277

IUPAC3-[[2-(4-bromophenyl)ethylamino]methyl]-2-thiophen-3-ylquinolin-6-ol
SMILESOc1ccc2nc(-c3ccsc3)c(CNCCc3ccc(Br)cc3)cc2c1
InChIInChI=1S/C22H19BrN2OS/c23-19-3-1-15(2-4-19)7-9-24-13-18-11-17-12-20(26)5-6-21(17)25-22(18)16-8-10-27-14-16/h1-6,8,10-12,14,24,26H,7,9,13H2
InChIKeySBOYUHNUCGIHSQ-UHFFFAOYSA-N
MW439.38 g/mol
LogP5.76
Rot. Bonds6

About 3-[[2-(4-bromophenyl)ethylamino]methyl]-2-thiophen-3-ylquinolin-6-ol

3-[[2-(4-bromophenyl)ethylamino]methyl]-2-thiophen-3-ylquinolin-6-ol (PubChem CID 52946277) has the molecular formula C22H19BrN2OS and a molecular weight of 439.38 g/mol. Its IUPAC name is 3-[[2-(4-bromophenyl)ethylamino]methyl]-2-thiophen-3-ylquinolin-6-ol.

Molecular Properties

Compound Name3-[[2-(4-bromophenyl)ethylamino]methyl]-2-thiophen-3-ylquinolin-6-ol
PubChem CID52946277
Molecular FormulaC22H19BrN2OS
Molecular Weight439.38 g/mol
Exact Mass438.04
IUPAC Name3-[[2-(4-bromophenyl)ethylamino]methyl]-2-thiophen-3-ylquinolin-6-ol
SMILESOc1ccc2nc(-c3ccsc3)c(CNCCc3ccc(Br)cc3)cc2c1
InChIInChI=1S/C22H19BrN2OS/c23-19-3-1-15(2-4-19)7-9-24-13-18-11-17-12-20(26)5-6-21(17)25-22(18)16-8-10-27-14-16/h1-6,8,10-12,14,24,26H,7,9,13H2
InChIKeySBOYUHNUCGIHSQ-UHFFFAOYSA-N
XLogP5.76
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.38
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-bromophenyl)ethylamino]methyl]-2-thiophen-3-ylquinolin-6-ol?
The IUPAC name of 3-[[2-(4-bromophenyl)ethylamino]methyl]-2-thiophen-3-ylquinolin-6-ol (CID 52946277) is 3-[[2-(4-bromophenyl)ethylamino]methyl]-2-thiophen-3-ylquinolin-6-ol.
What is the SMILES notation for 3-[[2-(4-bromophenyl)ethylamino]methyl]-2-thiophen-3-ylquinolin-6-ol?
The canonical SMILES for 3-[[2-(4-bromophenyl)ethylamino]methyl]-2-thiophen-3-ylquinolin-6-ol is Oc1ccc2nc(-c3ccsc3)c(CNCCc3ccc(Br)cc3)cc2c1.
What is the InChIKey of 3-[[2-(4-bromophenyl)ethylamino]methyl]-2-thiophen-3-ylquinolin-6-ol?
The InChIKey is SBOYUHNUCGIHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN2OS/c23-19-3-1-15(2-4-19)7-9-24-13-18-11-17-12-20(26)5-6-21(17)25-22(18)16-8-10-27-14-16/h1-6,8,10-12,14,24,26H,7,9,13H2.
What are the key properties of 3-[[2-(4-bromophenyl)ethylamino]methyl]-2-thiophen-3-ylquinolin-6-ol?
3-[[2-(4-bromophenyl)ethylamino]methyl]-2-thiophen-3-ylquinolin-6-ol has a molecular weight of 439.38 g/mol, XLogP of 5.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-bromophenyl)ethylamino]methyl]-2-thiophen-3-ylquinolin-6-ol is sourced from PubChem (CID 52946277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).